摘要:

Ab initioSCFMO calculations are described for SO2, using Slater-type orbitals expanded in gaussian-type functions. The electronic structures of SO, O3and O2are investigated, to facilitate analysis of the nature of sulphur 3dorbital participation in SO2. The theoretical interpretation of the photoelectron and ultra-violet spectra of SO2is considered.

ISSN:0026-8976    

DOI:10.1080/00268977100102471

出版商:Taylor & Francis Group    

年代:1971

数据来源: Taylor

摘要:

The rotational contour of the 0 + 435 cm-1(4401) type B band of theÃ1B2u- X1Agsystem of naphthalene has been analysed by the method of computer simulation. The resulting rotational constants are considerably different from previously reported values. With the new values agreement between the observed 000band contour and a computed type A rather than a type C contour is now clear-cut, confirming previous assignments.

ISSN:0026-8976    

DOI:10.1080/00268977100102481

出版商:Taylor & Francis Group    

年代:1971

数据来源: Taylor

摘要:

The geometries of theX2Π3/2andX2Π1/2states of ClCN+, BrCN+and ICN+, the 12Σ+states of ClCN+and BrCN+, and the 22Π state of ClCN+have been calculated from vibrational band intensities in the photoelectron spectra of ClCN, BrCN and ICN. The results justify fairly well a simple picture of π molecular orbitals in these molecules, but this is not the case for the σ molecular orbitals.

ISSN:0026-8976    

DOI:10.1080/00268977100102491

出版商:Taylor & Francis Group    

年代:1971

数据来源: Taylor

摘要:

The NO2radical was studied by E.S.R. in X-irradiated single crystals of NaNO3. At room temperature the spectrum was interpreted as due to NO2rotating about theC3axis of the parent NO3-ion. At 77K the motion is frozen and the radical is trapped at three distinct sites in the crystal.14N and17O hyperfine tensors for both rotating and static NO2were measured

ISSN:0026-8976    

DOI:10.1080/00268977100102501

出版商:Taylor & Francis Group    

年代:1971

数据来源: Taylor

摘要:

The N.M.R. data for cyclopropane dissolved in a liquid crystal are treated with allowance for vibrational motion and a substantial improvement in the consistency of the data is obtained. Furthermore, the results are shown to be in good agreement with the molecular structure obtained by electron diffraction. This is in sharp contrast to the previous conclusions for methyl fluoride. The significance of this conflict is discussed.

ISSN:0026-8976    

DOI:10.1080/00268977100102511

出版商:Taylor & Francis Group    

年代:1971

数据来源: Taylor

摘要:

The problem of the lattice dynamics of crystalline polyethylene containing a random distribution of geometrical defects is considered with a view to understanding some features of its infra-red and Raman spectra which cannot be explained in terms ofk=0 spectroscopically active modes. A general method is proposed for the construction of the dynamical matrix of such a conformationally random polymer chain. Thenegative eigenvalue theoremis used for the calculation of the density of the vibrational eigenstates from the resulting very large matrices. Calculations are performed for several models containing the energetically more favoured conformational defects. The problem of the vibrational perturbations introduced by the defects in the lattice dynamics of the perfect crystal is discussed for crystals containing chain molecules.

ISSN:0026-8976    

DOI:10.1080/00268977100102521

出版商:Taylor & Francis Group    

年代:1971

数据来源: Taylor

摘要:

X-irradiation of single crystals of

ISSN:0026-8976    

DOI:10.1080/00268977100102531

出版商:Taylor & Francis Group    

年代:1971

数据来源: Taylor

摘要:

Analytical expressions for the predissociation linewidth as a function of vibrational and rotational state are obtained by a semiclassical (WKB) method. It is then shown how the classical turning points for the curve contained between the upper parts of the repulsive and attractive potential functions may be deduced for an experimental pattern of linewidths. The theory is successfully applied to data for theA2Σ+state of OD.

ISSN:0026-8976    

DOI:10.1080/00268977100102541

出版商:Taylor & Francis Group    

年代:1971

数据来源: Taylor

摘要:

The dynamic structure of liquid pyridine has been studied by analysing the deuterium and nitrogen14N quadrupolar relaxation data of selectively labelled substances. The molecular motions are anisotropic; the anisotropy changes from ‘solid like’ (faster rotation about the axis perpendicular to the molecular plane) to ‘gas like’ (faster rotation about an in-plane axis) behaviour as the temperature increases. The ‘solid like’ region extends over most of the temperature range where pyridine is liquid (atca.atmospheric pressure). At low temperatures the molecular re-orientations may be described as a rotational diffusion process. Some indication of a possible motional coherence is found.

ISSN:0026-8976    

DOI:10.1080/00268977100102551

出版商:Taylor & Francis Group    

年代:1971

数据来源: Taylor

摘要:

The quantum mechanical coupled channel τ operator formalism has been used to derive coupled integral equations for three-body reactions in three dimensions (neglecting dissociation). These integral equations differ significantly from the usual Lippmann-Schwinger integral equations in that they are already essentially Fredholm equations of the second kind. (That is, the ‘kernel’ for these equations does not involve the appearance of ‘lesser’ and ‘greater’ radial variables.) The formalism is used to calculate total reactive scattering cross sections for a three-dimensional model for a three-body system. Results are presented over a range of energies from about 0·2 eV to 1·2 eV.

ISSN:0026-8976    

DOI:10.1080/00268977100102561

出版商:Taylor & Francis Group    

年代:1971

数据来源: Taylor